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CHEMBRIDGE-ZINC04825579

 MMsINC code: MMs00793917
Type: Neutral
Formula: C20H16ClNO4
SMILES:   Clc1c2NC(C3C(c2c(cc1)C(O)=O)C=CC3)c1cc2OCOc2cc1
InChI:   InChI=1/C20H16ClNO4/c21-14-6-5-13(20(23)24)17-11-2-1-3-12(11)18(22-19(14)17)10-4-7-15-16(8-10)26-9-25-15/h1-2,4-8,11-12,18,22H,3,9H2,(H,23,24)/t11-,12+,18+/m0/s1

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Potential Energy
Epot(MMFF94)=148.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.804 g/mol  logS: -4.27937  SlogP: 4.6889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110018  Sterimol/B1: 2.72036  Sterimol/B2: 4.70387  Sterimol/B3: 4.85172
  Sterimol/B4: 5.77275  Sterimol/L: 16.2936 
 
 Surface and Volume Properties
  Accessible surface: 555.99  Positive charged surface: 325.574  Negative charged surface: 230.416  Volume: 319.625
  Hydrophobic surface: 388.663  Hydrophilic surface: 167.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00793918
CHEMBRIDGE-ZINC04825579